5-(2-methoxypyridin-3-yl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 702068
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: S1(=O)(=O)C(=CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1=CCCS1(=O)=O
• InChI: InChI=1S/C10H11NO3S/c1-14-10-8(4-2-6-11-10)9-5-3-7-15(9,12)13/h2,4-6H,3,7H2,1H3
• InChIKey: UTBOCVWIANYXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxypyridin-3-yl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2-(2-methoxypyridin-3-yl)-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-(1,1-dioxido-4,5-dihydro-2-thienyl)-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3844447
• LogD (pH = 7.4): 0.38467705
• Log P: 0.38468
• Molar Refractivity: 58.138 cm^3
• Polarizability: 22.616278 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -1.92
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 2